N-[2-(azepan-1-yl)ethyl]-3-[1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide

C22H38N6O — CID 53174438

IUPACN-[2-(azepan-1-yl)ethyl]-3-[1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide
SMILESCCNc1cc(N2CCCC(CCC(=O)NCCN3CCCCCC3)C2)ncn1
InChIInChI=1S/C22H38N6O/c1-2-23-20-16-21(26-18-25-20)28-14-7-8-19(17-28)9-10-22(29)24-11-15-27-12-5-3-4-6-13-27/h16,18-19H,2-15,17H2,1H3,(H,24,29)(H,23,25,26)
InChIKeyFHHWIAZHLCPTOW-UHFFFAOYSA-N
MW402.59 g/mol
LogP2.90
Rot. Bonds9

About N-[2-(azepan-1-yl)ethyl]-3-[1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide

N-[2-(azepan-1-yl)ethyl]-3-[1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide (PubChem CID 53174438) has the molecular formula C22H38N6O and a molecular weight of 402.59 g/mol. Its IUPAC name is N-[2-(azepan-1-yl)ethyl]-3-[1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide.

Molecular Properties

Compound NameN-[2-(azepan-1-yl)ethyl]-3-[1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide
PubChem CID53174438
Molecular FormulaC22H38N6O
Molecular Weight402.59 g/mol
Exact Mass402.31
IUPAC NameN-[2-(azepan-1-yl)ethyl]-3-[1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide
SMILESCCNc1cc(N2CCCC(CCC(=O)NCCN3CCCCCC3)C2)ncn1
InChIInChI=1S/C22H38N6O/c1-2-23-20-16-21(26-18-25-20)28-14-7-8-19(17-28)9-10-22(29)24-11-15-27-12-5-3-4-6-13-27/h16,18-19H,2-15,17H2,1H3,(H,24,29)(H,23,25,26)
InChIKeyFHHWIAZHLCPTOW-UHFFFAOYSA-N
XLogP2.90
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.59
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(azepan-1-yl)ethyl]-3-[1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide?
The IUPAC name of N-[2-(azepan-1-yl)ethyl]-3-[1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide (CID 53174438) is N-[2-(azepan-1-yl)ethyl]-3-[1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide.
What is the SMILES notation for N-[2-(azepan-1-yl)ethyl]-3-[1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide?
The canonical SMILES for N-[2-(azepan-1-yl)ethyl]-3-[1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide is CCNc1cc(N2CCCC(CCC(=O)NCCN3CCCCCC3)C2)ncn1.
What is the InChIKey of N-[2-(azepan-1-yl)ethyl]-3-[1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide?
The InChIKey is FHHWIAZHLCPTOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N6O/c1-2-23-20-16-21(26-18-25-20)28-14-7-8-19(17-28)9-10-22(29)24-11-15-27-12-5-3-4-6-13-27/h16,18-19H,2-15,17H2,1H3,(H,24,29)(H,23,25,26).
What are the key properties of N-[2-(azepan-1-yl)ethyl]-3-[1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide?
N-[2-(azepan-1-yl)ethyl]-3-[1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide has a molecular weight of 402.59 g/mol, XLogP of 2.90, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azepan-1-yl)ethyl]-3-[1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide is sourced from PubChem (CID 53174438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).